Name3,4-Dihydroxy-tamoxifen
HMDB IDNot Available
DescriptionNot Available
Structure
Thumb
CAS numberNot Available
WeightAverage: 403.5134
Monoisotopic: 403.214743799
Chemical FormulaC26H29NO3
InChI KeyXFIRLPDGPAOZML-WNAAXNPUSA-N
InChI
InChI=1S/C26H29NO3/c1-4-23(19-8-6-5-7-9-19)26(21-12-15-24(28)25(29)18-21)20-10-13-22(14-11-20)30-17-16-27(2)3/h5-15,18,28-29H,4,16-17H2,1-3H3/b26-23+
IUPAC Name
4-[(1E)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]benzene-1,2-diol
SMILES
CC\C(=C(\C1=CC=C(OCCN(C)C)C=C1)C1=CC(O)=C(O)C=C1)C1=CC=CC=C1
Reactions
SubstrateEnzymesProduct
4-Hydroxytamoxifen
3,4-Dihydroxy-tamoxifenDetails
Predicted Properties
PropertyValueSource
Water Solubility0.00512 mg/mLALOGPS
logP5.37ALOGPS
logP5.32ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)9.3ChemAxon
pKa (Strongest Basic)8.61ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.93 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity132.39 m3·mol-1ChemAxon
Polarizability46.22 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon